#------------------------------------------------------------------------------ #$Date: 2009-05-13 10:52:48 +0300 (Wed, 13 May 2009) $ #$Revision: 717 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221467.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2221467_Fobs loop_ _publ_author_name 'Zhao, Lizhen' 'Li, Ping' 'Cao, Baoliang' _publ_section_title ; Tris(ethylenediamine)cobalt(II) bis(tetrahydroxypentaborate) dihydrate ; _journal_coeditor_code PV2140 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m368 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.549 _cell_angle_gamma 90.000 _cell_length_a 8.5037 _cell_length_b 23.1273 _cell_length_c 15.3063 _exptl_crystal_F_000 1468.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file pv2140Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051222f in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 368.14 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 9612.52 12334.12 226.06 o 3 0 0 8020.09 9974.39 195.13 o 4 0 0 346.69 209.57 30.84 o 5 0 0 2372.64 1982.81 69.56 o 6 0 0 3530.09 2974.26 95.74 o 7 0 0 2295.90 2313.39 140.93 o 8 0 0 2045.74 1834.13 132.69 o 9 0 0 461.23 329.59 96.52 o 10 0 0 122.55 139.46 89.31 o 1 1 0 525.35 510.68 14.20 o 2 1 0 1515.72 1674.56 31.29 o 3 1 0 20177.31 20219.90 304.13 o 4 1 0 5378.25 5522.52 90.41 o 5 1 0 1110.88 1484.25 41.85 o 6 1 0 782.11 684.80 34.41 o 7 1 0 901.57 960.18 49.77 o 8 1 0 117.63 86.95 44.14 o 9 1 0 215.13 185.54 58.62 o 10 1 0 0.70 66.27 53.48 o 1 2 0 518.07 448.80 14.11 o 2 2 0 2029.00 1506.77 30.99 o 3 2 0 431.92 389.34 18.20 o 4 2 0 142.59 122.86 17.71 o 5 2 0 5.16 -1.32 12.85 o 6 2 0 526.96 549.26 40.63 o 7 2 0 13.53 0.24 24.17 o 8 2 0 22.95 -55.74 55.74 o 9 2 0 11.87 -25.65 42.96 o 10 2 0 0.05 -27.87 53.04 o 1 3 0 12.02 -2.26 4.55 o 2 3 0 4379.98 4195.24 77.13 o 3 3 0 4266.52 4739.18 74.63 o 4 3 0 4488.71 4436.96 76.64 o 5 3 0 1091.00 1132.22 36.13 o 6 3 0 345.96 363.68 37.40 o 7 3 0 323.11 384.80 42.89 o 8 3 0 162.69 136.22 49.09 o 9 3 0 154.12 84.57 47.98 o 10 3 0 5.11 -1.14 62.18 o 0 4 0 135524.33 171637.78 3984.80 o 1 4 0 1092.30 1050.52 39.57 o 2 4 0 485.28 628.06 27.13 o 3 4 0 889.53 1022.89 26.17 o 4 4 0 86.59 175.44 42.59 o 5 4 0 185.89 142.96 20.27 o 6 4 0 884.49 820.40 49.38 o 7 4 0 595.14 635.91 51.23 o 8 4 0 902.29 1004.16 144.44 o 9 4 0 197.67 183.21 56.59 o 1 5 0 18.18 0.23 5.05 o 2 5 0 6.12 1.89 8.11 o 3 5 0 2879.31 2577.34 46.74 o 4 5 0 3857.07 3695.69 66.56 o 5 5 0 651.12 685.35 27.59 o 6 5 0 419.40 311.89 39.31 o 7 5 0 1566.57 1518.19 116.70 o 8 5 0 150.08 254.62 93.45 o 9 5 0 166.04 106.51 72.91 o 0 6 0 21196.64 21859.74 535.56 o 1 6 0 3959.47 3499.96 74.23 o 2 6 0 526.13 372.32 15.53 o 3 6 0 441.31 516.48 35.29 o 4 6 0 56.03 75.93 12.85 o 5 6 0 138.85 84.18 24.14 o 6 6 0 28.24 -5.73 23.44 o 7 6 0 70.64 144.88 66.37 o 8 6 0 49.14 41.13 33.67 o 9 6 0 1.17 -42.81 42.81 o 1 7 0 3253.68 2972.71 63.72 o 2 7 0 1578.67 1604.19 29.38 o 4 7 0 1542.49 1292.27 47.75 o 5 7 0 814.56 731.29 40.06 o 6 7 0 205.59 126.96 30.50 o 7 7 0 75.98 48.12 30.77 o 8 7 0 33.06 7.62 32.70 o 9 7 0 10.05 -10.37 49.61 o 0 8 0 60625.59 75134.23 1769.08 o 1 8 0 11610.74 13905.24 259.87 o 2 8 0 9321.34 10566.31 115.07 o 3 8 0 8752.45 10433.04 157.21 o 4 8 0 1371.37 1361.36 55.15 o 5 8 0 3.24 -10.36 18.05 o 6 8 0 699.18 761.78 54.63 o 7 8 0 29.74 10.47 29.77 o 8 8 0 378.64 247.71 59.28 o 9 8 0 216.01 207.85 50.64 o 1 9 0 938.35 1083.22 29.55 o 2 9 0 65.19 78.82 9.67 o 3 9 0 6309.97 6350.65 96.98 o 4 9 0 59.01 13.10 18.67 o 5 9 0 480.75 691.55 48.38 o 6 9 0 32.84 27.41 25.83 o 7 9 0 210.42 213.18 41.87 o 8 9 0 11.19 7.74 35.78 o 9 9 0 60.80 45.50 49.91 o 0 10 0 8420.42 8237.03 240.49 o 1 10 0 1147.49 1011.33 35.83 o 2 10 0 105.69 86.50 13.68 o 3 10 0 50.16 31.70 10.27 o 4 10 0 0.28 -13.28 17.81 o 5 10 0 228.18 179.03 31.75 o 6 10 0 153.73 231.74 38.84 o 7 10 0 148.64 147.01 39.19 o 8 10 0 3.17 9.93 36.75 o 9 10 0 62.58 41.20 52.07 o 1 11 0 33.72 24.83 13.12 o 2 11 0 1310.84 1251.48 41.47 o 3 11 0 2290.37 2543.49 46.03 o 4 11 0 1036.36 955.04 44.82 o 5 11 0 107.73 23.26 24.12 o 6 11 0 11.76 4.25 27.75 o 7 11 0 13.33 -11.49 30.00 o 8 11 0 2.97 -43.12 43.12 o 9 11 0 68.96 36.96 56.28 o 0 12 0 19166.24 23167.41 596.50 o 1 12 0 1488.02 1726.44 44.07 o 2 12 0 2032.22 2073.89 48.11 o 3 12 0 3443.16 3928.86 76.95 o 4 12 0 1005.37 1015.33 46.80 o 5 12 0 4.70 -24.62 24.62 o 6 12 0 496.25 517.98 49.78 o 7 12 0 25.22 21.56 41.16 o 8 12 0 119.83 49.61 49.99 o 9 12 0 122.83 43.72 59.68 o 1 13 0 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626.03 65.90 o 3 17 0 140.51 135.04 40.12 o 4 17 0 174.50 140.07 53.76 o 5 17 0 367.15 272.34 86.99 o 6 17 0 5.45 -50.32 50.32 o 7 17 0 78.38 48.40 49.43 o 0 18 0 563.77 634.29 230.75 o 1 18 0 1092.92 1054.18 42.64 o 2 18 0 186.59 143.13 31.41 o 3 18 0 143.75 95.72 39.58 o 4 18 0 11.64 34.66 55.90 o 5 18 0 52.18 28.45 39.78 o 6 18 0 20.72 -4.54 43.31 o 7 18 0 60.63 26.09 75.66 o 1 19 0 317.39 378.71 36.32 o 2 19 0 1.64 18.19 26.07 o 3 19 0 2.68 8.86 35.97 o 4 19 0 522.42 549.52 67.44 o 5 19 0 23.49 30.55 44.11 o 6 19 0 24.45 -61.92 61.92 o 7 19 0 75.83 -22.29 49.99 o 0 20 0 12726.00 12290.97 282.77 o 1 20 0 4482.57 4564.49 99.11 o 2 20 0 196.54 132.06 41.39 o 3 20 0 73.82 37.81 38.79 o 4 20 0 27.35 -12.07 35.06 o 5 20 0 9.47 -33.17 44.79 o 6 20 0 10.55 -25.46 49.76 o 1 21 0 68.03 191.80 40.84 o 2 21 0 43.24 49.70 48.18 o 3 21 0 40.36 32.99 58.83 o 4 21 0 24.74 35.66 41.51 o 5 21 0 20.44 16.36 49.35 o 6 21 0 12.18 24.26 55.91 o 0 22 0 120.13 83.44 45.80 o 1 22 0 366.03 432.36 53.27 o 2 22 0 54.87 62.66 42.83 o 3 22 0 10.96 -37.49 43.71 o 4 22 0 1.11 -4.13 48.86 o 5 22 0 3.21 -6.76 43.66 o 6 22 0 146.79 152.32 66.89 o 1 23 0 39.83 96.15 41.14 o 2 23 0 109.37 -16.14 70.76 o 3 23 0 50.18 91.17 49.81 o 4 23 0 99.01 225.02 60.74 o 5 23 0 10.30 -24.79 50.06 o 0 24 0 48.76 -42.59 69.90 o 1 24 0 114.20 244.01 121.17 o 2 24 0 2.33 -23.02 69.55 o 3 24 0 3.46 36.75 78.66 o 4 24 0 10.53 0.47 49.64 o 1 25 0 0.00 -28.73 55.48 o 2 25 0 35.12 -24.99 54.61 o 3 25 0 17.23 36.24 81.93 o 4 25 0 0.43 21.13 91.37 o 0 26 0 64.29 61.14 76.43 o 1 26 0 45.51 105.83 60.62 o 2 26 0 3.97 -21.94 56.02 o 3 26 0 23.11 3.09 89.31 o 1 27 0 8.36 34.01 78.15 o -10 1 1 138.57 142.10 60.82 o -9 1 1 65.11 -30.19 43.55 o -8 1 1 15.83 -24.11 33.17 o -7 1 1 17.23 -9.43 22.89 o -6 1 1 4509.74 3952.13 81.10 o -5 1 1 130.13 179.42 21.22 o -4 1 1 26203.56 28812.74 431.78 o -3 1 1 20143.74 20546.26 263.87 o -2 1 1 3789.70 3155.90 50.47 o -1 1 1 2002.28 2150.28 33.01 o 2 1 1 5317.53 5374.38 77.50 o 3 1 1 5112.03 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